Exploring the structural, opto-electronics and elastic properties of fluoro-perovskites KXF3 (X = Ir, Rh): A first-principles study

被引：13

作者：

Algahtani, Ali ^{[1
,2
]}

Khan, Naimat Ullah ^{[3
]}

Abdullah ^{[4
]}

Iqbal, Javed ^{[5
]}

Tirth, Vineet ^{[1
,2
]}

Abdullaev, Sherzod ^{[6
,7
]}

Refat, Moamen S. ^{[8
]}

Alsuhaibani, Amnah Mohammed ^{[9
]}

Henaish, A. M. A. ^{[10
,11
]}

Zaman, Abid ^{[12
]}

Fetooh, Hammad ^{[13
]}

机构：

[1] King Khalid Univ, Coll Engn, Mech Engn Dept, Abha 61421, Asir, Saudi Arabia

[2] King Khalid Univ, Res Ctr Adv Mat Sci RCAMS, POB 9004, Abha 61413, Asir, Saudi Arabia

[3] Univ Sci & Technol Bannu, Dept Phys, Bannu 28100, Pakistan

[4] Govt Post Grad Coll Karak, Dept Phys, Karak 27200, Pakistan

[5] Gomal Univ, Dept Phys, Dera Ismail Khan 29220, KP, Pakistan

[6] New Uzbekistan Univ, Fac Chem Engn, Tashkent, Uzbekistan

[7] Tashkent State Pedag Univ, Dept Sci & Innovat, Bunyodkor St 27, Tashkent, Uzbekistan

[8] Taif Univ, Coll Sci, Dept Chem, POB 11099, Taif 21944, Saudi Arabia

[9] Princess Nourah Bint Abdulrahman Univ, Coll Educ, Dept Phys Sport Sci, POB 84428, Riyadh 11671, Saudi Arabia

[10] Tanta Univ, Fac Sci, Phys Dept, Tanta 31527, Egypt

[11] Ural Fed Univ, NANOTECH Ctr, Ekaterinburg 620002, Russia

[12] Riphah Int Univ, Dept Phys, Islamabad 44000, Pakistan

[13] Zagazig Univ, Fac Sci, Dept Chem, Zagazig, Egypt

来源：

INORGANIC CHEMISTRY COMMUNICATIONS | 2023年 / 158卷

关键词：

First-principles calculations; Fluoro-perovskite; Electronic structures; Elastic behavior; HALF-METALLIC FERROMAGNETISM; OPTICAL-PROPERTIES; STABILITY;

D O I：

10.1016/j.inoche.2023.111542

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The present study contains the information about the spin polarization, structural, optical and mechanical behavior of KXF3 (X = Ir, Rh) compounds, which were ascertained using method of FP-LAPW; employed within WIEN2K code. Optimized lattice constants were found as: 4.323 angstrom & 4.25 angstrom for the KIrF3 and KRhF3, respectively. The structures of both the studied materials were found stable in the cubic phase. Spin-polarized results of the electronic properties demonstrated the dual nature of metallicity of the presently studied compounds. In semiconducting case the gap between the energy bands were calculated and recovered as 1.8 eV for KIrF3, while 2 eV for KRhF3. The study of the density of states also confirms the band structure results of both the investigated compounds. From the partial density of states for the spin-up orientations; it became evident that Ir and Rh are mainly responsible for the conducting behavior of the investigated materials. From the investigation of optical study of both the compounds revealed their good optical response over the wide range of energy spectrum. Elastic properties were calculated through IR-Elastic package. The obtained elastic parameters confirmed the mechanical stability, ductile nature, and anisotropic behavior of the studied materials.

引用

页数：10

共 64 条

[1] Insight into structural, electronic, optical and elastic properties of double perovskites Rb2XCrCl6 (X= K, Na) via DFT study [J].